Works matching DE "TIME-dependent density functional theory"
Results: 903
Structural Engineering of π-Linker Aromaticity in Anthanthrene-Based Dyes with D–π–A Configuration: DFT Investigation to Enhance Charge Transfer in DSSCs.
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- Processes, 2025, v. 13, n. 2, p. 418, doi. 10.3390/pr13020418
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Three Isomeric Dioctyl Derivatives of 2,7-Dithienyl[1]benzo-thieno[3,2-b][1]benzothiophene: Synthesis, Optical, Thermal, and Semiconductor Properties.
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- Materials (1996-1944), 2025, v. 18, n. 4, p. 743, doi. 10.3390/ma18040743
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A Sampling Approach for Proactive Project Scheduling under Generalized Time-dependent Workability Uncertainty.
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- Journal of Artificial Intelligence Research, 2019, v. 64, p. 385, doi. 10.1613/jair.1.11369
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Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems.
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- Chemistry - A European Journal, 2024, v. 30, n. 20, p. 1, doi. 10.1002/chem.202304206
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Oxidation‐state sensitive light‐induced dynamics of Ruthenium‐4H‐Imidazole complexes.
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- Chemistry - A European Journal, 2024, v. 30, n. 13, p. 1, doi. 10.1002/chem.202303079
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Prediction of Strong Solvatochromism in a Molecular Photocatalyst.
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302643
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2,4,5,7‐Tetranitrofluorenone Oximate for the Naked‐Eye Detection of H‐Bond Donors and the Chiroptical Sensing of Enantiopure Reagents.
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- Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302169
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Excited‐State Proton Transfer in Luminescent Dyes: From Theoretical Insight to Experimental Evidence.
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- Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301540
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Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.
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- Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501
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Nanolobatone A, An Unprecedented Diterpenoid and Related New Casbanoids from the Hainan Soft Coral Sinularia nanolobata.
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- Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202300055
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Structurally Diverse Diterpenoids from the Sanya Bay Nudibranch Hexabranchus sanguineus and Its Sponge‐Prey Chelonaplysilla sp.
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203858
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Experimentally Calibrated Computational Prediction Enables Accurate Fine‐Tuning of Near‐Infrared Rhodamines for Multiplexing.
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- Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202202861
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Understanding of Photo‐Induced Reversible Rearrangement from Borepin to Borirane.
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- Chemistry - A European Journal, 2022, v. 28, n. 53, p. 1, doi. 10.1002/chem.202201360
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A Combined Spectroscopic and Theoretical Study on a Ruthenium Complex Featuring a π‐Extended dppz Ligand for Light‐Driven Accumulation of Multiple Reducing Equivalents.
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- Chemistry - A European Journal, 2022, v. 28, n. 18, p. 1, doi. 10.1002/chem.202103882
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Tetrahedraphene: A Csp<sup>3</sup>‐centered 3D Molecular Nanographene Showing Aggregation‐Induced Emission.
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- Angewandte Chemie, 2023, v. 135, n. 49, p. 1, doi. 10.1002/ange.202312314
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Gold‐Catalyzed 1,2‐Aryl Shift and Double Alkyne Benzannulation.
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- Angewandte Chemie, 2023, v. 135, n. 49, p. 1, doi. 10.1002/ange.202311123
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Linkages Make a Difference in the Photoluminescence of Covalent Organic Frameworks.
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- Angewandte Chemie, 2023, v. 135, n. 42, p. 1, doi. 10.1002/ange.202310794
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Sandwich‐Kernelled AgCu Nanoclusters with Golden Ratio Geometry and Promising Photothermal Efficiency.
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- Angewandte Chemie, 2023, v. 135, n. 36, p. 1, doi. 10.1002/ange.202305604
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Multistate Aggregation‐Induced Chiroptical Properties of Enantiopure Disulfide‐Mediated Bispyrene Macrocycles.
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- Angewandte Chemie, 2023, v. 135, n. 29, p. 1, doi. 10.1002/ange.202304075
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Outstanding Quadratic to Septic Optical Nonlinearity at Dipolar Alkynylmetal‐Porphyrin Hybrids.
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- Angewandte Chemie, 2023, v. 135, n. 27, p. 1, doi. 10.1002/ange.202301754
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Rücktitelbild: Helical Molecular Springs with Varying Spring Constants (Angew. Chem. 50/2022).
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- Angewandte Chemie, 2022, v. 134, n. 50, p. 1, doi. 10.1002/ange.202216584
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Helical Molecular Springs with Varying Spring Constants.
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- Angewandte Chemie, 2022, v. 134, n. 50, p. 1, doi. 10.1002/ange.202209772
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Confinement of the Triplet States in π‐Conjugated BODIPY Dimers Linked with Ethynylene or Butadiynylene Bridges: A Different View on the Effect of Symmetry.
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- Angewandte Chemie, 2022, v. 134, n. 49, p. 1, doi. 10.1002/ange.202210419
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Gold‐Doping Effect on Two‐Photon Absorption and Luminescence of Atomically Precise Silver Ligated Nanoclusters.
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- Angewandte Chemie, 2022, v. 134, n. 43, p. 1, doi. 10.1002/ange.202209645
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Excitation‐Dependent Circularly Polarized Luminescence from Helical Assemblies Based on Tartaric Acid‐Derived Acylhydrazones.
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- Angewandte Chemie, 2022, v. 134, n. 29, p. 1, doi. 10.1002/ange.202205633
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Electrochromism of Nanographenes in the Near‐Infrared Region.
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- Angewandte Chemie, 2022, v. 134, n. 17, p. 1, doi. 10.1002/ange.202200291
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Bright Luminescence in Three Phases—A Combined Synthetic, Spectroscopic and Theoretical Approach.
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- Angewandte Chemie, 2021, v. 133, n. 43, p. 23553, doi. 10.1002/ange.202110043
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Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT).
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- Angewandte Chemie, 2020, v. 132, n. 25, p. 10246, doi. 10.1002/ange.201916357
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Comparative performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2‐methylpyrazine adsorbed on a nanostructured silver electrode.
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- Journal of Raman Spectroscopy, 2023, v. 54, n. 2, p. 150, doi. 10.1002/jrs.6475
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Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory.
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- Journal of Raman Spectroscopy, 2021, v. 52, n. 12, p. 2292, doi. 10.1002/jrs.6223
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Chemical enhancement effects on protoporphyrin IX surface‐enhanced Raman spectra: Metal substrate dependence and a vibronic theory analysis.
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- Journal of Raman Spectroscopy, 2021, v. 52, n. 2, p. 323, doi. 10.1002/jrs.6009
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Excited‐state proton transfer via higher excited state in 2‐mercaptobenzothiazole: Absorption, fluorescence, Raman spectroscopic study, and theoretical calculation.
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- Journal of Raman Spectroscopy, 2020, v. 51, n. 1, p. 125, doi. 10.1002/jrs.5753
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Distinguishing chemical and electromagnetic enhancement in surface-enhanced Raman spectra: The case of para-nitrothiophenol.
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- Journal of Raman Spectroscopy, 2013, v. 44, n. 11, p. 1497, doi. 10.1002/jrs.4377
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The resonance and pre-resonance Raman scattering in the low energy 1<sup>1</sup>B<sub>2u</sub> and 1<sup>1</sup>B<sub>3u</sub> states of 1,4,5,8-naphthalenetetracarboxy dianhydride in terms of DFT methods. The aggregation of NTCDA molecules in the ethanol and methanol solutions
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- Journal of Raman Spectroscopy, 2013, v. 44, n. 11, p. 1548, doi. 10.1002/jrs.4365
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STRUCTURE STUDY, HIRSHFELD SURFACE ANALYSIS, THERMAL, VIBRATIONAL AND DFT INVESTIGATION OF 2,4,6-TRIAMINO-1,3,5-TRIAZIN-1-IUM SELENATE.
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- Journal of Structural Chemistry, 2021, v. 62, n. 8, p. 1293, doi. 10.1134/S0022476621080175
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EXPERIMENTAL AND THEORETICAL STUDY OF THE SUBSTITUENT TYPE AND POSITION EFFECTS ON 3-(SUBSTITUTED PHENYL)-CIS-(4,5-DIHYDROISOXAZOLE- 4,5-DIYL)BIS(METHYLENE)DIACETATE DERIVATIVES.
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- Journal of Structural Chemistry, 2021, v. 62, n. 6, p. 865, doi. 10.1134/S0022476621060068
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INVESTIGATING THE EFFECTS OF THE EXTERNAL ELECTRIC FIELD ON OSMABENZYNE IN THE GROUND (S0) AND FIRST EXCITED SINGLET (S1) STATES: INSIGHT INTO STRUCTURES, ENERGY, AND PROPERTIES.
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- Journal of Structural Chemistry, 2020, v. 61, n. 11, p. 1691, doi. 10.1134/S0022476620110037
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SYNTHESIS, SPECTROSCOPY, X-RAY CRYSTALLOGRAPHY, AND DFT CALCULATIONS OF (E)-4-{[(2-HYDROXYPHENYL) IMINO]METHYL}PHENYL BENZENESULFONATE.
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- Journal of Structural Chemistry, 2020, v. 61, n. 10, p. 1575, doi. 10.1134/S0022476620100091
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Electronic structure and molecular properties of [ReOsSeCl] ( x = 0-3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects.
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- Journal of Structural Chemistry, 2014, v. 55, n. 2, p. 363, doi. 10.1134/S0022476614020267
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Time-dependent charging of an electrically insulated sphere in a turbulent stream with the ion component in the presence of an electric field.
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- Fluid Dynamics, 2014, v. 49, n. 1, p. 88, doi. 10.1134/S0015462814010116
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两种嘧啶基噻吩类磷光铱配合物的合成及表征.
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- Precious Metals / Guijinshu, 2022, v. 43, n. 3, p. 7
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Unconventional nonlinear Hall effects in twisted multilayer 2D materials.
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- NPJ 2D Materials & Applications, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41699-024-00520-6
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The cage effect of electron beam irradiation damage in cryo-electron microscopy.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01299-2
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Trajectory sampling and finite-size effects in first-principles stopping power calculations.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01157-7
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Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01041-4
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Effect of spin-orbit coupling on the high harmonics from the topological Dirac semimetal Na<sub>3</sub>Bi.
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- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00831-6
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DFT / TDDFT insights into excited state intra-molecular hydrogen atom transfer mechanism in Liqcoumarin: an EFP1 study.
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- Turkish Journal of Chemistry, 2022, v. 46, n. 1, p. 253, doi. 10.3906/kim-2108-64
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Experimental and theoretical studies on cis-dioxomolybdenum(VI) complexes of ONN-donor thiosemicarbazone.
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- Turkish Journal of Chemistry, 2018, v. 42, n. 5, p. 1285, doi. 10.3906/kim-1801-67
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TD-DFT calculations and MCD spectroscopy of porphyrin and phthalocyanine analogues: rational design of photosensitizers for PDT and NIR region sensor applications.
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- Turkish Journal of Chemistry, 2014, v. 38, n. 6, p. 1013, doi. 10.3906/kim-1406-32
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Analysis and Characteristics of Nanostructures for Biomedical Applications.
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- Nanosistemi, Nanomateriali, Nanotehnologii, 2021, v. 19, n. 3, p. 663, doi. 10.15407/nnn.19.03.663
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